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NCID-ZINC01580046

 MMsINC code: MMs02237721
Type: Neutral
Formula: C5H7NO4
SMILES:   OC(=O)C(C(N)C(O)=O)=C
InChI:   InChI=1/C5H7NO4/c1-2(4(7)8)3(6)5(9)10/h3H,1,6H2,(H,7,8)(H,9,10)/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=21.9291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.114 g/mol  logS: 0.2206  SlogP: -0.9609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.455941  Sterimol/B1: 2.39368  Sterimol/B2: 3.50093  Sterimol/B3: 3.57955
  Sterimol/B4: 5.59127  Sterimol/L: 8.08386 
 
 Surface and Volume Properties
  Accessible surface: 301.917  Positive charged surface: 172.87  Negative charged surface: 129.047  Volume: 123.625
  Hydrophobic surface: 48.4751  Hydrophilic surface: 253.4419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02237722
NCID-ZINC01580046